methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate

C14H18O5 — CID 54717282

IUPACmethyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate
SMILESCOC(=O)C1=C(O)C[C@@H]2C=C(C)C[C@H]1C21OCCO1
InChIInChI=1S/C14H18O5/c1-8-5-9-7-11(15)12(13(16)17-2)10(6-8)14(9)18-3-4-19-14/h5,9-10,15H,3-4,6-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyNCLSWVZVAPNHJR-VHSXEESVSA-N
MW266.29 g/mol
LogP1.70
Rot. Bonds1

About methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate

methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate (PubChem CID 54717282) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate
PubChem CID54717282
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate
SMILESCOC(=O)C1=C(O)C[C@@H]2C=C(C)C[C@H]1C21OCCO1
InChIInChI=1S/C14H18O5/c1-8-5-9-7-11(15)12(13(16)17-2)10(6-8)14(9)18-3-4-19-14/h5,9-10,15H,3-4,6-7H2,1-2H3/t9-,10+/m0/s1
InChIKeyNCLSWVZVAPNHJR-VHSXEESVSA-N
XLogP1.70
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate with MolForge

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Related Compounds

methyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13107891
methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 147502721
dimethyl (6S,10S)-1,4-dioxaspiro[4.5]decane-6,10-dicarboxylate
CID 139085135
methyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54688327
methyl 4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3109177
dimethyl 5-methylcyclohexa-1,5-diene-1,3-dicarboxylate
CID 158390724
dimethyl (1'R,4'R)-1'-methylspiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]hept-2-ene]-2',3'-dicarboxylate
CID 14965914
methyl 4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 132504832
dimethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 50901648
methyl (3'aS,7'aS)-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,7,7a-tetrahydro-2H-indene]-4'-carboxylate
CID 10879575
methyl 5-oxaspiro[3.5]non-7-ene-7-carboxylate
CID 138040836
methyl 4-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]benzoate
CID 122384679

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate?
The IUPAC name of methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate (CID 54717282) is methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate.
What is the SMILES notation for methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate?
The canonical SMILES for methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate is COC(=O)C1=C(O)C[C@@H]2C=C(C)C[C@H]1C21OCCO1.
What is the InChIKey of methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate?
The InChIKey is NCLSWVZVAPNHJR-VHSXEESVSA-N. The full InChI is InChI=1S/C14H18O5/c1-8-5-9-7-11(15)12(13(16)17-2)10(6-8)14(9)18-3-4-19-14/h5,9-10,15H,3-4,6-7H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate?
methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,5'R)-3'-hydroxy-7'-methylspiro[1,3-dioxolane-2,9'-bicyclo[3.3.1]nona-2,6-diene]-2'-carboxylate is sourced from PubChem (CID 54717282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).